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                import abc  | 
            
                            
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                import time  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    3
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                import urllib  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from pathlib import Path  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from typing import Optional  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from urllib import request  | 
            
                            
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                import decorateme  | 
            
                            
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                from pocketutils.core.dot_dict import NestedDotDict  | 
            
                            
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                from pocketutils.core.query_utils import QueryExecutor  | 
            
                            
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                from mandos.model import Api, CompoundNotFoundError  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from mandos.model.apis.hmdb_support.hmdb_data import HmdbData  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from mandos.model.settings import QUERY_EXECUTORS, SETTINGS  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                from mandos.model.utils.setup import logger  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                class HmdbCompoundLookupError(CompoundNotFoundError):  | 
            
                            
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                    """ """  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                @decorateme.auto_repr_str()  | 
            
                            
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                class HmdbApi(Api, metaclass=abc.ABCMeta):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def fetch(self, hmdb_id: str) -> HmdbData:  | 
            
                            
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                        raise NotImplementedError()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                @decorateme.auto_repr_str()  | 
            
                            
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                class QueryingHmdbApi(HmdbApi):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def __init__(self, executor: QueryExecutor = QUERY_EXECUTORS.hmdb):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self._executor = executor  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def fetch(self, inchikey_or_hmdb_id: str) -> HmdbData:  | 
            
                            
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                        logger.debug(f"Downloading HMDB data for {inchikey_or_hmdb_id}") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        # e.g. https://hmdb.ca/metabolites/HMDB0001925.xml  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        cid = None  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if inchikey_or_hmdb_id.startswith("HMDB"): | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            cid = inchikey_or_hmdb_id  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            time.sleep(SETTINGS.hmdb_query_delay_min)  # TODO  | 
            
                            
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                            url = f"https://hmdb.ca/unearth/q?query={inchikey_or_hmdb_id}&searcher=metabolites" | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            try:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                res = urllib.request.urlopen(url)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                url_ = res.geturl()  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                logger.trace(f"Got UR {url_} from {url}") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                cid = url_.split("/")[-1] | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                if not cid.startswith("HMDB"): | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                    raise ValueError(f"Invalid CID {cid} from URL {url_}") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            except Exception:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                raise HmdbCompoundLookupError(f"No HMDB match for {inchikey_or_hmdb_id}") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        url = f"https://hmdb.ca/metabolites/{cid}.xml" | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        try:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            data = self._executor(url)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        except Exception:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            raise HmdbCompoundLookupError(f"No HMDB match for {inchikey_or_hmdb_id} ({cid})") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        return HmdbData(self._to_json(data))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def _to_json(self, xml) -> NestedDotDict:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        response = {} | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        for child in list(xml):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            if len(list(child)) > 0:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                response[child.tag] = self._to_json(child)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                                response[child.tag] = child.text or ""  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        return NestedDotDict(response)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def _query(self, url: str) -> str:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        data = self._executor(url)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        tt = self._executor.last_time_taken  | 
            
                            
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                        wt, qt = tt.wait.total_seconds(), tt.query.total_seconds()  | 
            
                            
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                        bts = int(len(data) * 8 / 1024)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        logger.trace(f"Queried {bts} kb from {url} in {qt:.1} s with {wt:.1} s of wait") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        return data  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                @decorateme.auto_repr_str()  | 
            
                            
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                class CachingHmdbApi(HmdbApi):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def __init__(  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self, query: Optional[QueryingHmdbApi], cache_dir: Path = SETTINGS.hmdb_cache_path  | 
            
                            
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                    ):  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self._query = query  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        self._cache_dir = cache_dir  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def path(self, inchikey_or_hmdb_id: str) -> Path:  | 
            
                            
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                        return self._cache_dir / f"{inchikey_or_hmdb_id}.json.gz" | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def fetch(self, inchikey_or_hmdb_id: str) -> HmdbData:  | 
            
                            
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                        path = self.path(inchikey_or_hmdb_id)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        if path.exists():  | 
            
                            
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                    90
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                            return HmdbData(NestedDotDict.read_json(path))  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        else:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            data = self._query.fetch(inchikey_or_hmdb_id)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            path = self.path(data.cid)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            data._data.write_json(path, mkdirs=True)  | 
            
                            
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                            logger.info(f"Saved HMDB metabolite {data.cid}") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            self._write_links(data)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                            return data  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    def _write_links(self, data: HmdbData) -> None:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        path = self.path(data.cid)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        # these all have different prefixes, so it's ok  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                        aliases = [  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    103
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                            data.inchikey,  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    104
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                            *[ell for ell in [data.cas, data.pubchem_id, data.drugbank_id] if ell is not None],  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    105
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                        ]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    106
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                        for alias in aliases:  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    107
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                            link = self.path(alias)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    108
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                            link.unlink(missing_ok=True)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    109
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                            path.link_to(link)  | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    110
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                        logger.debug(f"Added aliases {','.join([str(s) for s in aliases])} ⇌ {data.cid} ({path})") | 
            
            
                                                                                                            
                            
            
                                    
            
            
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                    112
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                 | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    113
                 | 
                                    
                                                     | 
                
                 | 
                __all__ = [  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    114
                 | 
                                    
                                                     | 
                
                 | 
                    "HmdbApi",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    115
                 | 
                                    
                                                     | 
                
                 | 
                    "QueryingHmdbApi",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    116
                 | 
                                    
                                                     | 
                
                 | 
                    "CachingHmdbApi",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    117
                 | 
                                    
                                                     | 
                
                 | 
                    "HmdbCompoundLookupError",  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    118
                 | 
                                    
                                                     | 
                
                 | 
                ]  | 
            
            
                                                                                                            
                            
            
                                    
            
            
                | 
                    119
                 | 
                                    
                                                     | 
                
                 | 
                 |